ID: ALA521240
Chembl Id: CHEMBL521240
PubChem CID: 44570913
Max Phase: Preclinical
Molecular Formula: C19H16N4O6
Molecular Weight: 396.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1oc(-c2cccc([N+](=O)[O-])c2)nc1C(=O)N(CC(=O)O)Cc1ccccn1
Standard InChI: InChI=1S/C19H16N4O6/c1-12-17(21-18(29-12)13-5-4-7-15(9-13)23(27)28)19(26)22(11-16(24)25)10-14-6-2-3-8-20-14/h2-9H,10-11H2,1H3,(H,24,25)
Standard InChI Key: WWMNWECJAPQWAB-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 396.36 | Molecular Weight (Monoisotopic): 396.1070 | AlogP: 2.68 | #Rotatable Bonds: 7 |
| Polar Surface Area: 139.67 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.52 | CX Basic pKa: 4.26 | CX LogP: 0.99 | CX LogD: -1.49 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.47 | Np Likeness Score: -1.94 |
| 1. Desroy N, Moreau F, Briet S, Le Fralliec G, Floquet S, Durant L, Vongsouthi V, Gerusz V, Denis A, Escaich S.. (2009) Towards Gram-negative antivirulence drugs: new inhibitors of HldE kinase., 17 (3): [PMID:19124251] [10.1016/j.bmc.2008.12.021] |
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